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CAS Number: 7380-40-7

SMILES : CC(=CCCC(=CCOc1c2C=CC(=O)Oc2cc3c1cco3)C)C

CHEM : 4-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one

MOL FOR: C21 H22 O4

MOL WT : 338.41

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 6.24

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 477.78 (Adapted Stein & Brown method)

Melting Pt (deg C): 187.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 2.64E-007 (Modified Grain method)

Subcooled liquid VP: 9.96E-008 mm Hg (25 deg C, Mod-Grain method)

: 1.33E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 0.034

log Kow used: 6.24 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.028139 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Ethers

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.53E-007 atm-m3/mole (5.60E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.593E-008 atm-m3/mole (2.627E-003 Pa-m3/mole)

VP: 1.98E-009 mm Hg (source: MPBPVP)

WS: 0.034 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.24 (KowWin est)

Log Kaw used: -4.646 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.886

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8925

Biowin2 (Non-Linear Model) : 0.9893

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5334 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6656 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4432

Biowin6 (MITI Non-Linear Model): 0.1606

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4448

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.33E-005 Pa (9.96E-008 mm Hg)

Log Koa (Koawin est ): 10.886

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 0.226

Octanol/air (Koa) model: 0.0189

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.891

Mackay model : 0.948

Octanol/air (Koa) model: 0.602

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 287.7542 E-12 cm3/molecule-sec

Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.763 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 88.099998 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 18.731 Min

Fraction sorbed to airborne particulates (phi):

0.919 (Junge-Pankow, Mackay avg)

0.602 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7.963E+004 L/kg (MCI method)

Log Koc: 4.901 (MCI method)

Koc : 2.328E+004 L/kg (Kow method)

Log Koc: 4.367 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.785 (BCF = 6099 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3987 days (HL = 2.504 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.876 (BCF = 752.1)

Log BAF Arnot-Gobas method (upper trophic) = 3.060 (BAF = 1149)

log Kow used: 6.24 (estimated)

Volatilization from Water:

Henry LC: 5.53E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1950 hours (81.23 days)

Half-Life from Model Lake : 2.142E+004 hours (892.6 days)

Removal In Wastewater Treatment:

Total removal: 92.95 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.17 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.00678 0.231 1000

Water 9.38 900 1000

Soil 53.7 1.8e+003 1000

Sediment 36.9 8.1e+003 0

Persistence Time: 1.62e+003 hr

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